(2Z)-N-(but-3-en-1-yl)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine

• ChemBase ID: 5656
• Molecular Formular: C13H14ClN3S
• Molecular Mass: 279.78836
• Monoisotopic Mass: 279.05969614
• SMILES: S1CC(=NN/C/1=N/CCC=C)c1ccc(Cl)cc1
• Canonical SMILES: C=CCC/N=C\1/NN=C(CS1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)
• InChIKey: ZVZPCRKQNRRBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-N-(but-3-en-1-yl)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine
• IUPAC Traditional name: (2Z)-N-(but-3-en-1-yl)-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
• Synonyms: BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE

Database IDs

• PubChem SID: 160969083; 99444499
• PubChem CID: 4636204

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.163458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6810994
• LogD (pH = 7.4): 3.7000673
• Log P: 3.7003145
• Molar Refractivity: 89.1828 cm^3
• Polarizability: 29.780338 Å^3
• Polar Surface Area: 36.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -4.23
• Solubility (Water): 1.63e-02 g/l

DETAILS

DrugBank - DB08028

Drug information: experimental